N-(1-benzylindazol-5-yl)-6-[3-(dipropylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine

C29H30N6S — CID 142258290

IUPACN-(1-benzylindazol-5-yl)-6-[3-(dipropylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCCCN(CC#Cc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2s1)CCC
InChIInChI=1S/C29H30N6S/c1-3-14-34(15-4-2)16-8-11-25-18-26-28(36-25)29(31-21-30-26)33-24-12-13-27-23(17-24)19-32-35(27)20-22-9-6-5-7-10-22/h5-7,9-10,12-13,17-19,21H,3-4,14-16,20H2,1-2H3,(H,30,31,33)
InChIKeyQOKRPPJJMIAQHD-UHFFFAOYSA-N
MW494.67 g/mol
LogP6.31
Rot. Bonds9

About N-(1-benzylindazol-5-yl)-6-[3-(dipropylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine

N-(1-benzylindazol-5-yl)-6-[3-(dipropylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 142258290) has the molecular formula C29H30N6S and a molecular weight of 494.67 g/mol. Its IUPAC name is N-(1-benzylindazol-5-yl)-6-[3-(dipropylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-benzylindazol-5-yl)-6-[3-(dipropylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID142258290
Molecular FormulaC29H30N6S
Molecular Weight494.67 g/mol
Exact Mass494.23
IUPAC NameN-(1-benzylindazol-5-yl)-6-[3-(dipropylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCCCN(CC#Cc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2s1)CCC
InChIInChI=1S/C29H30N6S/c1-3-14-34(15-4-2)16-8-11-25-18-26-28(36-25)29(31-21-30-26)33-24-12-13-27-23(17-24)19-32-35(27)20-22-9-6-5-7-10-22/h5-7,9-10,12-13,17-19,21H,3-4,14-16,20H2,1-2H3,(H,30,31,33)
InChIKeyQOKRPPJJMIAQHD-UHFFFAOYSA-N
XLogP6.31
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.67
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3R,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide
CID 91240367
[[(3R,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]carbamoyl-ethylamino] 2,2,2-trifluoroacetate
CID 87961475
N-[(3R,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]propanamide
CID 91368334
N-(1-benzylindazol-5-yl)-6-piperidin-1-ylpyrido[3,4-d]pyrimidin-4-amine
CID 22727449
N-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 91158360
N-(1-benzylindazol-5-yl)-6-(1-methylimidazol-2-yl)quinazolin-4-amine
CID 22609765
N-(1-benzylindazol-5-yl)-6-methoxy-7-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]quinazolin-4-amine
CID 67565553
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(dimethylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride
CID 10217834
N-(1-benzylindazol-5-yl)-7-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 58774543
N-(1-benzylindazol-5-yl)-6-[2-(2-methylsulfonylethylamino)ethoxy]quinazolin-4-amine
CID 67564900
5-[4-[(1-benzylindazol-5-yl)amino]quinazolin-6-yl]furan-2-carbaldehyde;hydrochloride
CID 86758083
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-phenylthieno[3,2-d]pyrimidin-4-amine
CID 102082848

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylindazol-5-yl)-6-[3-(dipropylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(1-benzylindazol-5-yl)-6-[3-(dipropylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine (CID 142258290) is N-(1-benzylindazol-5-yl)-6-[3-(dipropylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1-benzylindazol-5-yl)-6-[3-(dipropylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(1-benzylindazol-5-yl)-6-[3-(dipropylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine is CCCN(CC#Cc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2s1)CCC.
What is the InChIKey of N-(1-benzylindazol-5-yl)-6-[3-(dipropylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is QOKRPPJJMIAQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6S/c1-3-14-34(15-4-2)16-8-11-25-18-26-28(36-25)29(31-21-30-26)33-24-12-13-27-23(17-24)19-32-35(27)20-22-9-6-5-7-10-22/h5-7,9-10,12-13,17-19,21H,3-4,14-16,20H2,1-2H3,(H,30,31,33).
What are the key properties of N-(1-benzylindazol-5-yl)-6-[3-(dipropylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine?
N-(1-benzylindazol-5-yl)-6-[3-(dipropylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 494.67 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylindazol-5-yl)-6-[3-(dipropylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 142258290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).